Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT.
Alexander S. BaydenMicaela FornabaioJ. Neel ScarsdaleGlen E. KelloggPublished in: J. Comput. Aided Mol. Des. (2009)
Keyphrases
- web applications
- free energy
- drug design
- virtual screening
- protein complexes
- drug discovery
- belief propagation
- fixed point
- upper bound
- web browser
- end users
- competitive learning
- web services
- learning rails
- posterior distribution
- web application development
- high throughput
- protein protein interactions
- amino acids
- protein structure
- approximate inference
- protein interaction networks
- graphical models
- web development
- binding sites
- protein sequences
- flow diagram
- protein interaction
- markov random field
- expert systems
- neural network